(3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-4-(4-nitrophenyl)butan-2-one

C22H39NO6Si2 — CID 24862194

IUPAC(3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-4-(4-nitrophenyl)butan-2-one
SMILESCC(C)(C)[Si](C)(C)OCC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H39NO6Si2/c1-21(2,3)30(7,8)28-15-18(24)20(29-31(9,10)22(4,5)6)19(25)16-11-13-17(14-12-16)23(26)27/h11-14,19-20,25H,15H2,1-10H3/t19-,20-/m0/s1
InChIKeyQXICTQUPIDHXOR-PMACEKPBSA-N
MW469.73 g/mol
LogP5.61
Rot. Bonds9

About (3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-4-(4-nitrophenyl)butan-2-one

(3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-4-(4-nitrophenyl)butan-2-one (PubChem CID 24862194) has the molecular formula C22H39NO6Si2 and a molecular weight of 469.73 g/mol. Its IUPAC name is (3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-4-(4-nitrophenyl)butan-2-one.

Molecular Properties

Compound Name(3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-4-(4-nitrophenyl)butan-2-one
PubChem CID24862194
Molecular FormulaC22H39NO6Si2
Molecular Weight469.73 g/mol
Exact Mass469.23
IUPAC Name(3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-4-(4-nitrophenyl)butan-2-one
SMILESCC(C)(C)[Si](C)(C)OCC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H39NO6Si2/c1-21(2,3)30(7,8)28-15-18(24)20(29-31(9,10)22(4,5)6)19(25)16-11-13-17(14-12-16)23(26)27/h11-14,19-20,25H,15H2,1-10H3/t19-,20-/m0/s1
InChIKeyQXICTQUPIDHXOR-PMACEKPBSA-N
XLogP5.61
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.73
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[tert-butyl(dimethyl)silyl]oxy-(4-nitrophenyl)methyl]prop-2-enoate
CID 11739619
N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-nitrophenyl)butan-2-yl]-2,2-dichloroacetamide
CID 160664255
tert-butyl-dimethyl-[2-methyl-2-(4-nitrophenyl)propoxy]silane
CID 58994475
tert-butyl-dimethyl-[(E)-3-(4-nitrophenyl)prop-2-enoxy]silane
CID 177135121
tert-butyl-[(2-iodo-4-nitrophenyl)methoxy]-dimethylsilane
CID 162768339
2,2-dichloro-N-[1-hydroxy-1-(4-nitrophenyl)-3-trimethylsilyloxypropan-2-yl]acetamide
CID 552461
(3S,4S)-4-hydroxy-4-(4-nitrophenyl)-3-phenylmethoxybutan-2-one
CID 102383826
(1S,2R)-1-hydroxy-2-methyl-1-(4-nitrophenyl)pentan-3-one
CID 102413236
4-hydroxy-1-(2-hydroxypropan-2-yloxy)-4-(4-nitrophenyl)butan-2-one
CID 143780931
[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl] (4-nitrophenyl) carbonate
CID 54541945
(2S,3S)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-3-(4-nitrophenyl)propanamide
CID 102533772
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-4-(4-nitrophenyl)butan-2-one?
The IUPAC name of (3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-4-(4-nitrophenyl)butan-2-one (CID 24862194) is (3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-4-(4-nitrophenyl)butan-2-one.
What is the SMILES notation for (3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-4-(4-nitrophenyl)butan-2-one?
The canonical SMILES for (3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-4-(4-nitrophenyl)butan-2-one is CC(C)(C)[Si](C)(C)OCC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-4-(4-nitrophenyl)butan-2-one?
The InChIKey is QXICTQUPIDHXOR-PMACEKPBSA-N. The full InChI is InChI=1S/C22H39NO6Si2/c1-21(2,3)30(7,8)28-15-18(24)20(29-31(9,10)22(4,5)6)19(25)16-11-13-17(14-12-16)23(26)27/h11-14,19-20,25H,15H2,1-10H3/t19-,20-/m0/s1.
What are the key properties of (3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-4-(4-nitrophenyl)butan-2-one?
(3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-4-(4-nitrophenyl)butan-2-one has a molecular weight of 469.73 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-4-(4-nitrophenyl)butan-2-one is sourced from PubChem (CID 24862194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).